============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. TRP 30 1.040 14.504 -2.630 2.661 -99.200 -91.000 TRP6 30 1.020 12.282 -3.008 2.064 -99.200 -91.000 TYR 36 0.840 7.159 14.393 3.309 -99.200 -91.000 TYR 37 0.840 3.658 8.118 -0.544 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2sh1A5 ALA 1 HA 0.02 -0.09 0.19 -0.75 4.34 3.71 2sh1A5 ALA 1 HB3 0.03 -0.01 -0.04 -0.04 1.41 1.35 2sh1A5 ALA 2 H 0.01 0.08 -0.02 -0.55 8.40 7.92 2sh1A5 ALA 2 HA -0.01 0.25 0.30 -0.75 4.34 4.12 2sh1A5 ALA 2 HB3 -0.00 0.01 -0.16 -0.04 1.41 1.22 2sh1A5 CYS 3 H -0.06 0.78 -0.00 -0.55 8.50 8.67 2sh1A5 CYS 3 HA -0.06 0.04 0.65 -0.75 4.58 4.45 2sh1A5 CYS 3 HB2 -0.25 -0.02 -0.14 -0.04 2.97 2.52 2sh1A5 CYS 3 HB3 -0.19 0.32 0.03 -0.04 2.97 3.09 2sh1A5 LYS 4 H -0.05 0.09 0.06 -0.55 8.42 7.96 2sh1A5 LYS 4 HA -0.03 0.29 0.22 -0.75 4.32 4.05 2sh1A5 LYS 4 HB2 -0.01 0.10 -0.03 -0.04 1.87 1.90 2sh1A5 LYS 4 HB3 -0.01 -0.05 0.01 -0.04 1.79 1.71 2sh1A5 LYS 4 HG2 -0.00 -0.07 0.09 -0.04 1.46 1.44 2sh1A5 LYS 4 HG3 -0.00 0.01 -0.03 -0.04 1.46 1.39 2sh1A5 LYS 4 HD2 0.02 0.03 -0.03 -0.04 1.69 1.66 2sh1A5 LYS 4 HD3 0.02 -0.01 -0.00 -0.04 1.68 1.65 2sh1A5 LYS 4 HE2 0.04 -0.00 0.00 -0.04 2.99 2.99 2sh1A5 LYS 4 HE3 0.07 -0.01 0.02 -0.04 2.99 3.03 2sh1A5 CYS 5 H -0.02 0.77 0.17 -0.55 8.50 8.88 2sh1A5 CYS 5 HA -0.02 0.02 0.77 -0.75 4.58 4.59 2sh1A5 CYS 5 HB2 -0.03 0.39 -0.07 -0.04 2.97 3.22 2sh1A5 CYS 5 HB3 -0.02 -0.14 -0.24 -0.04 2.97 2.53 2sh1A5 ASP 6 H -0.01 0.43 0.08 -0.55 8.40 8.35 2sh1A5 ASP 6 HA -0.00 0.07 0.49 -0.75 4.63 4.43 2sh1A5 ASP 6 HB2 0.01 0.28 0.18 -0.04 2.71 3.14 2sh1A5 ASP 6 HB3 0.01 -0.07 0.07 -0.04 2.70 2.66 2sh1A5 ASP 7 H -0.00 0.06 -0.17 -0.55 8.40 7.74 2sh1A5 ASP 7 HA 0.00 0.20 0.75 -0.75 4.63 4.82 2sh1A5 ASP 7 HB2 0.01 0.05 -0.09 -0.04 2.71 2.64 2sh1A5 ASP 7 HB3 0.01 0.03 -0.43 -0.04 2.70 2.27 2sh1A5 GLU 8 H -0.01 1.06 -0.23 -0.55 8.60 8.88 2sh1A5 GLU 8 HA -0.02 0.04 0.39 -0.75 4.29 3.95 2sh1A5 GLU 8 HB2 -0.02 0.13 0.04 -0.04 2.09 2.19 2sh1A5 GLU 8 HB3 -0.03 -0.20 0.11 -0.04 1.99 1.82 2sh1A5 GLU 8 HG2 -0.03 0.12 -0.22 -0.04 2.34 2.17 2sh1A5 GLU 8 HG3 -0.04 -0.00 -0.02 -0.04 2.34 2.23 2sh1A5 GLY 9 H -0.01 0.15 -0.10 -0.55 8.43 7.93 2sh1A5 GLY 9 HA2 -0.01 0.03 0.22 -0.51 4.01 3.74 2sh1A5 GLY 9 HA3 -0.02 0.10 0.13 -0.51 4.01 3.71 2sh1A5 PRO 10 HA -0.00 0.09 0.64 -0.51 4.44 4.66 2sh1A5 PRO 10 HB2 -0.01 0.04 0.19 -0.04 2.28 2.46 2sh1A5 PRO 10 HB3 -0.00 0.04 0.12 -0.04 2.02 2.13 2sh1A5 PRO 10 HG2 -0.01 0.05 0.06 -0.04 2.03 2.09 2sh1A5 PRO 10 HG3 -0.01 0.03 0.02 -0.04 2.03 2.04 2sh1A5 PRO 10 HD2 -0.01 0.14 0.10 -0.04 3.68 3.87 2sh1A5 PRO 10 HD3 -0.01 0.06 0.04 -0.04 3.65 3.70 2sh1A5 ASP 11 H -0.00 0.48 -0.22 -0.55 8.40 8.11 2sh1A5 ASP 11 HA -0.00 0.04 0.32 -0.75 4.63 4.24 2sh1A5 ASP 11 HB2 -0.00 0.06 -0.09 -0.04 2.71 2.63 2sh1A5 ASP 11 HB3 0.00 0.06 0.10 -0.04 2.70 2.82 2sh1A5 ILE 12 H -0.01 0.58 0.21 -0.55 8.25 8.48 2sh1A5 ILE 12 HA -0.01 0.16 0.68 -0.75 4.18 4.26 2sh1A5 ILE 12 HB -0.01 -0.02 0.11 -0.04 1.89 1.93 2sh1A5 ILE 12 HG12 -0.00 -0.02 0.03 -0.04 1.49 1.46 2sh1A5 ILE 12 HG13 -0.00 -0.05 0.12 -0.04 1.21 1.23 2sh1A5 ILE 12 HG23 -0.00 0.08 -0.11 -0.04 0.93 0.86 2sh1A5 ILE 12 HD13 -0.00 0.00 0.13 -0.04 0.88 0.97 2sh1A5 ARG 13 H -0.02 0.50 0.00 -0.55 8.46 8.39 2sh1A5 ARG 13 HA -0.02 0.18 0.85 -0.75 4.34 4.60 2sh1A5 ARG 13 HB2 -0.03 -0.25 0.12 -0.04 1.90 1.70 2sh1A5 ARG 13 HB3 -0.03 0.14 0.08 -0.04 1.80 1.96 2sh1A5 ARG 13 HG2 -0.02 0.03 0.01 -0.04 1.67 1.65 2sh1A5 ARG 13 HG3 -0.02 0.18 -0.12 -0.04 1.67 1.67 2sh1A5 ARG 13 HD2 -0.03 0.16 -0.05 -0.04 3.22 3.27 2sh1A5 ARG 13 HD3 -0.02 -0.03 -0.05 -0.04 3.22 3.08 2sh1A5 THR 14 H -0.03 0.01 0.08 -0.55 8.28 7.78 2sh1A5 THR 14 HA -0.03 0.16 0.39 -0.75 4.39 4.17 2sh1A5 THR 14 HB -0.04 0.05 0.11 -0.04 4.32 4.39 2sh1A5 THR 14 HG23 -0.04 0.03 -0.03 -0.04 1.22 1.13 2sh1A5 ALA 15 H -0.02 0.57 -0.34 -0.55 8.40 8.07 2sh1A5 ALA 15 HA -0.02 0.23 0.14 -0.75 4.34 3.94 2sh1A5 ALA 15 HB3 -0.01 -0.01 -0.02 -0.04 1.41 1.32 2sh1A5 PRO 16 HA -0.01 0.07 0.45 -0.51 4.44 4.44 2sh1A5 PRO 16 HB2 -0.01 -0.14 0.10 -0.04 2.28 2.19 2sh1A5 PRO 16 HB3 -0.01 0.03 0.06 -0.04 2.02 2.06 2sh1A5 PRO 16 HG2 -0.02 0.09 -0.22 -0.04 2.03 1.84 2sh1A5 PRO 16 HG3 -0.01 0.03 -0.05 -0.04 2.03 1.97 2sh1A5 PRO 16 HD2 -0.02 0.07 -0.54 -0.04 3.68 3.15 2sh1A5 PRO 16 HD3 -0.01 0.11 0.03 -0.04 3.65 3.73 2sh1A5 LEU 17 H -0.01 0.12 -0.03 -0.55 8.37 7.90 2sh1A5 LEU 17 HA -0.02 0.01 -0.34 -0.75 4.35 3.24 2sh1A5 LEU 17 HB2 -0.01 -0.03 0.11 -0.04 1.64 1.67 2sh1A5 LEU 17 HB3 -0.01 0.26 -0.14 -0.04 1.64 1.71 2sh1A5 LEU 17 HG -0.00 -0.13 -0.04 -0.04 1.64 1.43 2sh1A5 LEU 17 HD13 0.00 0.00 0.02 -0.04 0.93 0.91 2sh1A5 LEU 17 HD23 -0.00 0.02 -0.03 -0.04 0.89 0.84 2sh1A5 THR 18 H -0.03 0.57 0.19 -0.55 8.28 8.45 2sh1A5 THR 18 HA -0.02 0.12 0.71 -0.75 4.39 4.44 2sh1A5 THR 18 HB -0.05 -0.09 -0.02 -0.04 4.32 4.12 2sh1A5 THR 18 HG23 -0.03 -0.04 -0.31 -0.04 1.22 0.81 2sh1A5 GLY 19 H -0.03 0.20 0.10 -0.55 8.43 8.15 2sh1A5 GLY 19 HA2 0.01 0.00 0.10 -0.51 4.01 3.61 2sh1A5 GLY 19 HA3 -0.02 -0.02 0.01 -0.51 4.01 3.47 2sh1A5 THR 20 H 0.17 0.44 0.33 -0.55 8.28 8.67 2sh1A5 THR 20 HA 0.06 0.27 0.39 -0.75 4.39 4.36 2sh1A5 THR 20 HB 0.38 -0.07 0.18 -0.04 4.32 4.77 2sh1A5 THR 20 HG23 0.10 0.02 -0.05 -0.04 1.22 1.25 2sh1A5 VAL 21 H -0.02 0.65 0.29 -0.55 8.24 8.62 2sh1A5 VAL 21 HA -0.07 0.01 0.38 -0.75 4.13 3.69 2sh1A5 VAL 21 HB 0.01 0.06 0.17 -0.04 2.12 2.32 2sh1A5 VAL 21 HG13 0.08 -0.04 -0.23 -0.04 0.97 0.75 2sh1A5 VAL 21 HG23 -0.17 0.05 -0.07 -0.04 0.95 0.73 2sh1A5 ASP 22 H -0.03 0.70 0.27 -0.55 8.40 8.80 2sh1A5 ASP 22 HA -0.08 0.06 0.74 -0.75 4.63 4.59 2sh1A5 ASP 22 HB2 -0.09 0.03 0.06 -0.04 2.71 2.68 2sh1A5 ASP 22 HB3 -0.18 0.13 0.01 -0.04 2.70 2.61 2sh1A5 LEU 23 H -0.07 0.13 0.20 -0.55 8.37 8.08 2sh1A5 LEU 23 HA -0.02 0.30 0.85 -0.75 4.35 4.73 2sh1A5 LEU 23 HB2 -0.04 -0.02 0.17 -0.04 1.64 1.71 2sh1A5 LEU 23 HB3 -0.02 -0.01 0.06 -0.04 1.64 1.64 2sh1A5 LEU 23 HG -0.00 0.01 -0.15 -0.04 1.64 1.46 2sh1A5 LEU 23 HD13 -0.02 -0.00 -0.02 -0.04 0.93 0.85 2sh1A5 LEU 23 HD23 -0.00 -0.01 -0.02 -0.04 0.89 0.82 2sh1A5 GLY 24 H -0.01 0.75 0.32 -0.55 8.43 8.95 2sh1A5 GLY 24 HA2 -0.01 -0.03 0.42 -0.51 4.01 3.89 2sh1A5 GLY 24 HA3 -0.03 0.02 0.25 -0.51 4.01 3.75 2sh1A5 SER 25 H -0.06 0.62 0.24 -0.55 8.46 8.71 2sh1A5 SER 25 HA -0.03 0.10 0.51 -0.75 4.49 4.32 2sh1A5 SER 25 HB2 -0.06 -0.03 -0.03 -0.04 3.95 3.78 2sh1A5 SER 25 HB3 -0.04 0.06 0.01 -0.04 3.93 3.91 2sh1A5 CYS 26 H -0.03 0.17 0.10 -0.55 8.50 8.19 2sh1A5 CYS 26 HA -0.22 0.13 0.80 -0.75 4.58 4.54 2sh1A5 CYS 26 HB2 0.03 -0.01 0.05 -0.04 2.97 2.99 2sh1A5 CYS 26 HB3 0.08 0.06 -0.00 -0.04 2.97 3.07 2sh1A5 ASN 27 H -0.44 0.10 0.08 -0.55 8.53 7.72 2sh1A5 ASN 27 HD21 -0.16 0.04 -0.05 -0.04 7.03 6.82 2sh1A5 ASN 27 HD22 -0.06 0.00 0.01 -0.04 7.74 7.65 2sh1A5 ASN 27 HA -0.06 0.14 0.40 -0.75 4.76 4.48 2sh1A5 ASN 27 HB2 -0.49 0.04 0.05 -0.04 2.88 2.44 2sh1A5 ASN 27 HB3 -0.30 0.06 -0.02 -0.04 2.79 2.49 2sh1A5 ALA 28 H 0.08 0.13 0.12 -0.55 8.40 8.18 2sh1A5 ALA 28 HA 0.10 0.02 0.40 -0.75 4.34 4.11 2sh1A5 ALA 28 HB3 0.07 0.02 0.15 -0.04 1.41 1.61 2sh1A5 GLY 29 H 0.11 0.17 0.17 -0.55 8.43 8.33 2sh1A5 GLY 29 HA2 0.04 0.01 0.34 -0.51 4.01 3.88 2sh1A5 GLY 29 HA3 0.04 0.13 0.47 -0.51 4.01 4.14 2sh1A5 TRP 30 H 0.42 0.58 -0.36 -0.55 7.97 8.07 2sh1A5 TRP 30 HE1 -0.01 0.03 -0.05 -0.04 10.20 10.13 2sh1A5 TRP 30 HA -0.01 0.06 0.15 -0.75 4.62 4.06 2sh1A5 TRP 30 HB2 -0.01 0.14 0.05 -0.04 3.23 3.38 2sh1A5 TRP 30 HB3 -0.01 -0.01 -0.14 -0.04 3.23 3.02 2sh1A5 TRP 30 HD1 -0.01 0.21 -0.49 -0.04 7.22 6.89 2sh1A5 TRP 30 HE3 -0.02 0.00 -0.34 -0.04 7.59 7.19 2sh1A5 TRP 30 HZ2 -0.01 0.01 -0.00 -0.04 7.44 7.40 2sh1A5 TRP 30 HZ3 -0.02 0.09 0.10 -0.04 7.13 7.26 2sh1A5 TRP 30 HH2 -0.01 0.03 0.02 -0.04 7.19 7.19 2sh1A5 GLU 31 H 0.04 0.67 0.36 -0.55 8.60 9.12 2sh1A5 GLU 31 HA 0.06 0.01 0.48 -0.75 4.29 4.09 2sh1A5 GLU 31 HB2 -0.00 0.05 0.28 -0.04 2.09 2.38 2sh1A5 GLU 31 HB3 0.02 0.07 -0.05 -0.04 1.99 1.98 2sh1A5 GLU 31 HG2 0.01 -0.02 0.01 -0.04 2.34 2.30 2sh1A5 GLU 31 HG3 -0.01 0.12 0.16 -0.04 2.34 2.58 2sh1A5 LYS 32 H 0.05 0.13 0.16 -0.55 8.42 8.21 2sh1A5 LYS 32 HA 0.05 0.21 0.38 -0.75 4.32 4.20 2sh1A5 LYS 32 HB2 0.04 -0.03 0.21 -0.04 1.87 2.04 2sh1A5 LYS 32 HB3 0.04 -0.07 0.09 -0.04 1.79 1.81 2sh1A5 LYS 32 HG2 0.04 0.08 -0.09 -0.04 1.46 1.45 2sh1A5 LYS 32 HG3 0.06 0.03 0.04 -0.04 1.46 1.55 2sh1A5 LYS 32 HD2 0.04 -0.04 0.04 -0.04 1.69 1.69 2sh1A5 LYS 32 HD3 0.04 0.02 0.03 -0.04 1.68 1.73 2sh1A5 LYS 32 HE2 0.03 0.00 0.01 -0.04 2.99 2.99 2sh1A5 LYS 32 HE3 0.03 -0.01 0.00 -0.04 2.99 2.98 2sh1A5 CYS 33 H 0.02 0.42 0.48 -0.55 8.50 8.88 2sh1A5 CYS 33 HA -0.00 -0.27 0.33 -0.75 4.58 3.88 2sh1A5 CYS 33 HB2 -0.02 0.04 -0.26 -0.04 2.97 2.69 2sh1A5 CYS 33 HB3 -0.03 0.20 -0.12 -0.04 2.97 2.97 2sh1A5 ALA 34 H -0.04 0.43 -0.15 -0.55 8.40 8.09 2sh1A5 ALA 34 HA 0.01 0.09 0.35 -0.75 4.34 4.04 2sh1A5 ALA 34 HB3 -0.06 0.03 0.15 -0.04 1.41 1.48 2sh1A5 SER 35 H 0.03 0.24 -0.21 -0.55 8.46 7.98 2sh1A5 SER 35 HA 0.04 0.03 0.41 -0.75 4.49 4.21 2sh1A5 SER 35 HB2 0.07 0.00 -0.05 -0.04 3.95 3.93 2sh1A5 SER 35 HB3 0.05 0.11 0.09 -0.04 3.93 4.14 2sh1A5 TYR 36 H 0.12 0.11 -0.12 -0.55 8.29 7.85 2sh1A5 TYR 36 HA 0.07 0.15 0.59 -0.75 4.56 4.61 2sh1A5 TYR 36 HB2 0.03 0.00 0.00 -0.04 3.06 3.06 2sh1A5 TYR 36 HB3 0.04 -0.02 0.09 -0.04 2.98 3.05 2sh1A5 TYR 36 HD2 0.03 0.01 -0.05 -0.04 7.15 7.10 2sh1A5 TYR 36 HE2 0.00 0.05 -0.01 -0.04 6.85 6.85 2sh1A5 TYR 37 H -0.49 0.21 -0.16 -0.55 8.29 7.29 2sh1A5 TYR 37 HA -0.28 0.10 0.55 -0.75 4.56 4.18 2sh1A5 TYR 37 HB2 -0.15 0.01 0.03 -0.04 3.06 2.91 2sh1A5 TYR 37 HB3 -0.20 0.24 0.32 -0.04 2.98 3.30 2sh1A5 TYR 37 HD2 -0.08 0.08 -0.00 -0.04 7.15 7.10 2sh1A5 TYR 37 HE2 -0.03 -0.01 -0.04 -0.04 6.85 6.73 2sh1A5 THR 38 H -0.08 0.72 0.18 -0.55 8.28 8.55 2sh1A5 THR 38 HA -0.18 0.12 0.96 -0.75 4.39 4.53 2sh1A5 THR 38 HB -0.11 -0.03 0.01 -0.04 4.32 4.15 2sh1A5 THR 38 HG23 -0.45 0.00 -0.16 -0.04 1.22 0.56 2sh1A5 ILE 39 H 0.19 0.20 0.04 -0.55 8.25 8.13 2sh1A5 ILE 39 HA 0.25 0.06 0.36 -0.75 4.18 4.09 2sh1A5 ILE 39 HB 0.04 -0.02 0.14 -0.04 1.89 2.01 2sh1A5 ILE 39 HG12 0.04 0.03 0.02 -0.04 1.49 1.55 2sh1A5 ILE 39 HG13 0.11 0.02 0.07 -0.04 1.21 1.37 2sh1A5 ILE 39 HG23 0.05 0.02 0.04 -0.04 0.93 1.00 2sh1A5 ILE 39 HD13 0.02 -0.02 -0.13 -0.04 0.88 0.70 2sh1A5 ILE 40 H 0.04 0.14 0.28 -0.55 8.25 8.17 2sh1A5 ILE 40 HA 0.05 0.23 0.68 -0.75 4.18 4.39 2sh1A5 ILE 40 HB 0.02 -0.10 0.26 -0.04 1.89 2.02 2sh1A5 ILE 40 HG12 0.01 0.01 0.05 -0.04 1.49 1.53 2sh1A5 ILE 40 HG13 0.02 -0.04 0.14 -0.04 1.21 1.29 2sh1A5 ILE 40 HG23 0.03 0.01 -0.01 -0.04 0.93 0.91 2sh1A5 ILE 40 HD13 0.01 0.02 -0.09 -0.04 0.88 0.78 2sh1A5 ALA 41 H 0.02 0.56 -0.22 -0.55 8.40 8.22 2sh1A5 ALA 41 HA 0.02 0.31 0.75 -0.75 4.34 4.66 2sh1A5 ALA 41 HB3 0.05 0.01 0.03 -0.04 1.41 1.46 2sh1A5 ASP 42 H 0.00 0.77 0.19 -0.55 8.40 8.82 2sh1A5 ASP 42 HA 0.01 0.01 0.69 -0.75 4.63 4.59 2sh1A5 ASP 42 HB2 0.00 -0.03 -0.10 -0.04 2.71 2.54 2sh1A5 ASP 42 HB3 -0.00 0.17 -0.05 -0.04 2.70 2.78 2sh1A5 CYS 43 H -0.12 0.53 0.11 -0.55 8.50 8.48 2sh1A5 CYS 43 HA -0.10 0.21 0.19 -0.75 4.58 4.13 2sh1A5 CYS 43 HB2 -0.17 -0.23 0.07 -0.04 2.97 2.60 2sh1A5 CYS 43 HB3 -0.16 0.11 -0.21 -0.04 2.97 2.66 2sh1A5 CYS 44 H 0.08 0.84 0.21 -0.55 8.50 9.09 2sh1A5 CYS 44 HA 0.10 0.21 0.79 -0.75 4.58 4.93 2sh1A5 CYS 44 HB2 0.25 0.06 0.03 -0.04 2.97 3.27 2sh1A5 CYS 44 HB3 0.40 -0.10 -0.27 -0.04 2.97 2.95 2sh1A5 ARG 45 H 0.07 0.61 0.24 -0.55 8.46 8.83 2sh1A5 ARG 45 HA -0.22 0.12 0.84 -0.75 4.34 4.33 2sh1A5 ARG 45 HB2 -0.05 -0.03 -0.08 -0.04 1.90 1.70 2sh1A5 ARG 45 HB3 -0.07 0.02 0.10 -0.04 1.80 1.81 2sh1A5 ARG 45 HG2 -0.10 -0.03 -0.05 -0.04 1.67 1.45 2sh1A5 ARG 45 HG3 -0.18 0.05 -0.32 -0.04 1.67 1.18 2sh1A5 ARG 45 HD2 -0.12 0.03 -0.12 -0.04 3.22 2.96 2sh1A5 ARG 45 HD3 -0.12 0.02 -0.07 -0.04 3.22 3.01 2sh1A5 LYS 46 H -0.91 0.19 0.05 -0.55 8.42 7.20 2sh1A5 LYS 46 HA -0.54 0.18 0.37 -0.75 4.32 3.57 2sh1A5 LYS 46 HB2 -2.15 -0.02 0.05 -0.04 1.87 -0.29 2sh1A5 LYS 46 HB3 -0.71 0.02 0.13 -0.04 1.79 1.19 2sh1A5 LYS 46 HG2 -0.31 0.05 -0.06 -0.04 1.46 1.10 2sh1A5 LYS 46 HG3 -0.50 0.02 -0.05 -0.04 1.46 0.88 2sh1A5 LYS 46 HD2 -0.30 -0.02 -0.01 -0.04 1.69 1.32 2sh1A5 LYS 46 HD3 -0.24 0.00 -0.01 -0.04 1.68 1.38 2sh1A5 LYS 46 HE2 0.03 -0.02 -0.01 -0.04 2.99 2.95 2sh1A5 LYS 46 HE3 -0.04 -0.00 -0.01 -0.04 2.99 2.90 2sh1A5 LYS 47 H -0.17 0.58 0.37 -0.55 8.42 8.65 2sh1A5 LYS 47 HA -0.09 -0.12 0.44 -0.75 4.32 3.79 2sh1A5 LYS 47 HB2 -0.08 -0.01 0.14 -0.04 1.87 1.88 2sh1A5 LYS 47 HB3 -0.06 -0.00 0.05 -0.04 1.79 1.74 2sh1A5 LYS 47 HG2 -0.04 -0.07 0.15 -0.04 1.46 1.46 2sh1A5 LYS 47 HG3 -0.05 0.33 0.31 -0.04 1.46 2.01 2sh1A5 LYS 47 HD2 -0.02 -0.01 0.07 -0.04 1.69 1.68 2sh1A5 LYS 47 HD3 -0.02 -0.01 0.04 -0.04 1.68 1.64 2sh1A5 LYS 47 HE2 -0.00 -0.01 0.03 -0.04 2.99 2.96 2sh1A5 LYS 47 HE3 0.01 -0.05 0.05 -0.04 2.99 2.96 2sh1A5 LYS 48 H -0.10 0.03 0.02 -0.55 8.42 7.82 2sh1A5 LYS 48 HA -0.07 0.22 0.55 -0.75 4.32 4.26 2sh1A5 LYS 48 HB2 -0.10 -0.03 0.03 -0.04 1.87 1.74 2sh1A5 LYS 48 HB3 -0.07 -0.02 0.06 -0.04 1.79 1.72 2sh1A5 LYS 48 HG2 -0.09 -0.01 0.02 -0.04 1.46 1.34 2sh1A5 LYS 48 HG3 -0.15 0.35 -0.25 -0.04 1.46 1.37 2sh1A5 LYS 48 HD2 -0.13 -0.03 -0.02 -0.04 1.69 1.46 2sh1A5 LYS 48 HD3 -0.08 -0.04 -0.01 -0.04 1.68 1.51 2sh1A5 LYS 48 HE2 -0.10 -0.02 -0.01 -0.04 2.99 2.82 2sh1A5 LYS 48 HE3 -0.10 -0.02 -0.02 -0.04 2.99 2.82